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CAS Num: 004927-36-0
SMILES : O=C(CC(c(cccc1)c1)(C)C)CC
CHEM : 3-Hexanone, 5-methyl-5-phenyl-
MOL FOR: C13 H18 O1
MOL WT : 190.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 264.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00918 (Modified Grain method)
VP (Pa, 25 deg C) : 1.22 (Modified Grain method)
Subcooled liquid VP: 0.0129 mm Hg (25 deg C, Mod-Grain method)
: 1.72 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 70.73
log Kow used: 3.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.34 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-005 atm-m3/mole (1.26E+000 Pa-m3/mole)
Group Method: 2.18E-006 atm-m3/mole (2.21E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.250E-005 atm-m3/mole (3.293E+000 Pa-m3/mole)
VP: 0.00918 mm Hg (source: MPBPVP)
WS: 70.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.33 (KowWin est)
Log Kaw used: -3.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.625
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6079
Biowin2 (Non-Linear Model) : 0.4824
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5661 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4024 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4725
Biowin6 (MITI Non-Linear Model): 0.4459
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3357
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.72 Pa (0.0129 mm Hg)
Log Koa (Koawin est ): 6.625
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-006
Octanol/air (Koa) model: 1.04E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.3E-005
Mackay model : 0.00014
Octanol/air (Koa) model: 8.28E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.7228 E-12 cm3/molecule-sec
Half-Life = 1.591 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.092 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000101 (Junge-Pankow, Mackay avg)
8.28E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 776.8 L/kg (MCI method)
Log Koc: 2.890 (MCI method)
Koc : 917.5 L/kg (Kow method)
Log Koc: 2.963 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.862 (BCF = 72.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3966 days (HL = 0.4012 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.981 (BCF = 95.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.981 (BAF = 95.72)
log Kow used: 3.33 (estimated)
Volatilization from Water:
Henry LC: 2.18E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 371.9 hours (15.5 days)
Half-Life from Model Lake : 4173 hours (173.9 days)
Removal In Wastewater Treatment:
Total removal: 9.81 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.54 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.06 38.2 1000
Water 18.2 900 1000
Soil 80 1.8e+003 1000
Sediment 0.78 8.1e+003 0
Persistence Time: 1.08e+003 hr